MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00269418

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O1CCCC1CNC(=O)C(=O)Nc1ccccc1

InChI:

InChI=1/C13H16N2O3/c16-12(14-9-11-7-4-8-18-11)13(17)15-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,14,16)(H,15,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0507 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -2.45456	SlogP: 0.9203	Reactive groups: 0

Topological Properties
Globularity: 0.0210599	Sterimol/B1: 3.04247	Sterimol/B2: 3.14833	Sterimol/B3: 3.31168
Sterimol/B4: 4.70241	Sterimol/L: 16.7743

Surface and Volume Properties
Accessible surface: 494.258	Positive charged surface: 335.297	Negative charged surface: 158.961	Volume: 238.5
Hydrophobic surface: 385.874	Hydrophilic surface: 108.384

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.